Time-Dependent Multilevel Density Functional Theory
Journal of Chemical Theory and ComputationWe present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini +2 more
openaire +4 more sources
Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors
Computation, 2017 In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases:
Volodymyr Turkowski +2 more
doaj +1 more source
Time-dependent density functional theory beyond the adiabatic local density approximation [PDF]
, 1997 In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of viscoelastic stresses
A. vom Felde +24 more
core +2 more sources
Time-dependent density functional theory for quantum transport [PDF]
The Journal of Chemical Physics, 2010 Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles.
Mo, Y +6 more
openaire +6 more sources
Time-dependent current density functional theory via time-dependent deformation functional theory: A constrained search formulation in the time domain [PDF]
, 2009 The logical structure and the basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT).
Tokatly, I. V.
core +3 more sources
Electron scattering in time-dependent density functional theory [PDF]
The European Physical Journal B, 2018 9 pages, 6 ...
Lionel Lacombe +3 more
openaire +3 more sources
Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report
AtomsIn this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed.
Tom Kirchner
doaj +1 more source
Nature Communications, 2023 Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.
Ruocheng Han +2 more
doaj +1 more source
Autoionization in time-dependent density-functional theory [PDF]
Physical Review A, 2016 We compute the exact exchange-correlation potential of the time-dependent density-functional theory (TDDFT) for the correlated process of autoionization. The potential develops barriers which regulate the autoionization rate. TDDFT employing known and practicable exchange-correlation potentials does not capture any autoionization dynamics. Approximate
openaire +2 more sources
Study of high-order harmonic generation in xenon based on time-dependent density-functional theory
New Journal of Physics, 2021 The high-order harmonic generation (HHG) in xenon is studied by using the time-dependent density-functional theory. The dynamics of all electrons on the outer 4th and 5th atomic shells is considered with subsequent separation of contributions of ...
A A Romanov +4 more
doaj +1 more source